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arXiv:2610.03696

Maximum-Entropy Extension of Quantum Correlation Functions from Short Real-Time Dynamics

Filippo Maria Gambetta, Sabrina Yue Wang, Raul A. Santos

quant-phcond-mat.stat-mechcond-mat.str-elSubmitted Oct 2, 2026• Announced Oct 5, 2026• 0 citations
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Abstract

Correlation functions are central to understanding the behavior of quantum systems, with their spectra giving direct access to quasiparticle and collective excitations. However, the long-time evolution required for sufficient spectral resolution is challenging to reach for both classical and quantum simulations. In this work, we introduce a principled approach for extending time series of quantum correlation functions and reconstructing their spectral densities, based on their connection with covariance sequences of stationary stochastic processes. This connection enables us to apply Burg's maximum-entropy principle to find the least-committal extension compatible with the measured values of the correlation function, which corresponds to an all-pole autoregressive model whose coefficients solve a set of Yule--Walker equations. The resulting extension is positive semi-definite by construction, guaranteeing the positivity of the spectrum and the automatic satisfaction of its total spectral weight sum rule. The approach applies to both scalar and matrix-valued correlation functions, including those with highly structured or continuous spectra. The generalization to the matrix case makes it possible to trade simulation time for additional measured correlation functions, enabling accurate time-series extension and spectral reconstruction from short-time data, even in the presence of noise.

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Correlation functions are central to understanding the behavior of quantum systems, with their spectra giving direct access to quasiparticle and collective excitations. However, the long-time evolution required for sufficient spectral resolution is challenging to reach for both classical and quantum simulations. In this work, we introduce a principled approach for extending time series of quantum correlation functions and reconstructing their spectral densities, based on their connection with covariance sequences of stationary stochastic processes. This connection enables us to apply Burg's maximum-entropy principle to find the least-committal extension compatible with the measured values of the correlation function, which corresponds to an all-pole autoregressive model whose coefficients solve a set of Yule--Walker equations. The resulting extension is positive semi-definite by construction, guaranteeing the positivity of the spectrum and the automatic satisfaction of its total spectral weight sum rule. The approach applies to both scalar and matrix-valued correlation functions, including those with highly structured or continuous spectra. The generalization to the matrix case makes it possible to trade simulation time for additional measured correlation functions, enabling accurate time-series extension and spectral reconstruction from short-time data, even in the presence of noise.
The computation of transport coefficients, even in linear response, is a major challenge for theoretical methods that rely on analytic continuation of correlation functions obtained numerically in Matsubara space. While maximum entropy methods can be used for certain correlation functions, this is not possible in general, important examples being the Seebeck, Hall, Nernst, and Reggi-Leduc coefficients. Indeed, positivity of the spectral weight on the positive real-frequency axis is not guaranteed in these cases. The spectral weight can even be complex in the presence of broken time-reversal symmetry. Various workarounds, such as the neglect of vertex corrections or the study of the infinite frequency or Kelvin limits, have been proposed. Here, we show that one can define auxiliary response functions that allow one to extract the desired real-frequency susceptibilities from maximum entropy methods in the most general multiorbital cases with no particular symmetry. As a benchmark case, we study the longitudinal thermoelectric response and corresponding Onsager coefficient in the single-band two-dimensional Hubbard model treated with dynamical mean-field theory and continuous-time quantum Monte Carlo. We thereby extend the maximum entropy analytic continuation with auxiliary functions (MaxEntAux method), developed for the study of the superconducting pairing dynamics of correlated materials, to transport coefficients.
An outstanding problem in the simulation of condensed-matter phenomena is how to obtain dynamical information. We consider the numerical analytic continuation of imaginary-time quantum Monte Carlo data to obtain real-frequency spectral functions. This is an extremely ill-posed problem similar to the inversion of a Laplace transform. We suggest an image-reconstruction approach, which has been widely applied to data analysis in experimental research. Specifically, we apply the maximum-entropy method (ME) to the analytic continuation of quantum Monte Carlo data. We report encouraging preliminary results for the Fano-Anderson model of an impurity state in a continuum. The incorporation of additional prior information, such as sum rules and asymptotic behavior, can be expected to significantly improve results. We compare (ME) to alternative methods. We also discuss statistical error propagation for the analytic continuation problem via the likelihood function, which is independent of the choice of image-reconstruction method. This includes the sensitivity of the data to structure in the spectral function, the optimization of Monte Carlo simulations, and how to incorporate covariance in the statistical errors of the Monte Carlo method.
We propose a method which uses centroid molecular dynamics (CMD) [J. Cao and G. A. Voth, J. Chem. Phys. 100, 5106 (1994)] real-time data in conjunction with the imaginary-time data generated using path integral Monte Carlo simulations in a numerical analytic continuation scheme based on the maximum entropy approach. We show that significant improvement is achieved by including short-time CMD data with the imaginary-time data. In particular, for a particle bilinearly coupled to a harmonic bath, these methods lead to significant improvements over previous calculations and even allow accurate determination of transport coefficients such as the diffusion coefficient and mobility for this system. In addition we show how maximum entropy method can be used to extract accurate dynamic information from short-time CMD data, and that this approach is superior to the direct Fourier transform of long-time data for systems characterized by broad, featureless spectral distributions.
We report multipronged progress on the stochastic averaging approach to numerical analytic continuation of imaginary-time correlation functions computed by quantum Monte Carlo simulations. After reviewing the conventional maximum-entropy approach and established stochastic analytic continuation methods, we present several new developments in which the configurational entropy of the sampled spectrum plays a key role. Parametrizing the spectrum as a large number of δ-functions in continuous frequency space, an exact calculation of the entropy lends support to a simple goodness-of-fit criterion for the optimal sampling temperature. We also compare spectra sampled in continuous frequency with those from amplitudes sampled on a fixed frequency grid. Insights into the functional form of the entropy in different cases allow us to demonstrate equivalence in a generalized thermodynamic limit (large number of degrees of freedom) of the average spectrum and the maximum-entropy solution, with different parametrizations corresponding to different forms of the entropy in the prior probability. These results revise prevailing notions of the maximum-entropy method and its relationship to stochastic analytic continuation. In further developments of the sampling approach, we explore various adjustable (optimized) constraints that allow sharp low-temperature spectral features to be resolved, in particular at the lower frequency edge. The constraints, e.g., the location of the edge or the spectral weight of a quasi-particle peak, are optimized using a statistical criterion based on entropy minimization under the condition of optimal fit. We show with several examples that this method can correctly reproduce both narrow and broad quasi-particle peaks. We next introduce a parametrization for more intricate spectral functions with sharp edges, e.g., power-law singularities. We present tests with synthetic data as well as with real simulation data for the spin-1/2 Heisenberg chain, where a divergent edge of the dynamic structure factor is due to deconfined spinon excitations. Our results demonstrate that distortions of sharp edges or quasi-particle peaks, which arise with other analytic continuation methods, propagate and cause artificial spectral features also at higher energies. The constrained sampling methods overcome this problem and allow analytic continuation of spectra with sharp edge features at unprecedented fidelity. We present results for S=1/2 Heisenberg 2-leg and 3-leg ladders to illustrate the ability of the methods to resolve spectral features arising from both elementary and composite excitations. Finally, we also propose how the methods developed here could be used as “pre processors” for analytic continuation by machine learning. Edge singularities and narrow quasi-particle peaks being ubiquitous in quantum many-body systems, we expect the new methods to be broadly useful and take numerical analytic continuation to a new quantitative level in many applications.
Abstract The quality of numerically simulated spectra using real-time evolution methods for strongly correlated systems is affected by both the length of simulation time and the system size, limiting resolution in both frequency and momentum. In this work, we propose a computationally cheap, linear autoregressive machine learning-based framework to extend short-time and short-distance results over a wider range. We use the proposed method to extend the lesser Green’s function for both the Hubbard model and the much more computationally challenging Hubbard-extended Holstein model. This technique significantly improves both the frequency and momentum resolution of the single-particle removal spectrum A(k,ω){\mathcal{A}}(k,\omega )A(k,ω) A ( k , ω ) , allowing the observation of otherwise obscured spectral features due to electron-phonon coupling.
Real-time dynamics of quantum observables provide direct access to excitation spectra and correlation functions in quantum many-body systems, but currently available quantum devices are limited to short evolution times due to decoherence. We propose a neural ordinary differential equation (Neural ODE) framework with a physics-driven neural network to reconstruct long-time operator dynamics from short-time quantum data. By expanding observables in the Pauli basis and exploiting locality and symmetry constraints, the operator evolution is reduced to a tractable set of coefficients whose dynamics are learned from the measurement data. Applied to the Ising spin chain with mixed fields, the operator learning method accurately extrapolates its long-time correlation function and resolves its excitation spectrum. We validate the framework by collecting short-time data from IBM's superconducting quantum processor and successfully reconstruct the Fourier spectrum of an N=8N=8N=8 Ising spin chain with 5 times enhanced precision. Our results demonstrate a scalable and data-efficient strategy for extracting dynamical and spectral information from practical quantum hardware.